Center for Molecular Modeling

Flemish Supercomputer Cente Tier1 supercomputer located at the datacentre S10, Sterre campus.

Methylation of benzene with methanol in a protonated zeolite, using ab initio molecular dynamics simulations.

The Center for Molecular Modeling (CMM) extensively uses the supercomputer infrastructure.  The above figure shows a snapshot from an ab initio molecular dynamics simulations of the methylation reaction of benzene with methanol.  This is one of the key reactions in the methanol to olefin process.